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Interplay Between Site Activity and Density of BCC Iron for Ammonia Synthesis Based on First-Principles Theory 期刊论文
CHEMCATCHEM, 2019, 卷号: 11, 期号: 7, 页码: 1928-1934
Authors:  Zhang, Bing-Yan;  Su, Hai-Yan;  Liu, Jin-Xun;  Li, Wei-Xue
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Heterogeneous Catalysis  Density Functional Calculations  Iron  Kinetics  Ammonia synthesis  
Structure of the catalytically active copper-ceria interfacial perimeter 期刊论文
NATURE CATALYSIS, 2019, 卷号: 2, 期号: 4, 页码: 334-341
Authors:  Chen, Aling;  Yu, Xiaojuan;  Zhou, Yan;  Miao, Shu;  Li, Yong;  Kuld, Sebastian;  Sehested, Jens;  Liu, Jingyue;  Aoki, Toshihiro;  Hong, Song;  Camellone, Matteo Farnesi;  Fabris, Stefano;  Ning, Jing;  Jin, Chuanchuan;  Yang, Chengwu;  Nefedov, Alexei;  Woell, Christof;  Wang, Yuemin;  Shen, Wenjie
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Synergy of the catalytic activation on Ni and the CeO2-TiO2/Ce2Ti2O7 stoichiometric redox cycle for dramatically enhanced solar fuel production 期刊论文
ENERGY & ENVIRONMENTAL SCIENCE, 2019, 卷号: 12, 期号: 2, 页码: 767-779
Authors:  Ruan, Chongyan;  Huang, Zheng-Qing;  Lin, Jian;  Li, Lin;  Liu, Xiaoyan;  Tian, Ming;  Huang, Chuande;  Chang, Chun-Ran;  Li, Jun;  Wang, Xiaodong
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Kinetics of the reaction of the simplest Criegee intermediate with ammonia: a combination of experiment and theory 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 47, 页码: 29669-29676
Authors:  Liu, Yiqiang;  Yin, Cangtao;  Smith, Mica C.;  Liu, Siyue;  Chen, Maodu;  Zhou, Xiaohu;  Xiao, Chunlei;  Dai, Dongxu;  Lin, Jim Jr-Min;  Takahashi, Kaito;  Dong, Wenrui;  Yang, Xueming
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Kinetics of reaction RH + O-2 = R + HO2 (RH = normal C1-C14 alkanes): A DFT investigation 期刊论文
FUEL, 2018, 卷号: 234, 页码: 1165-1172
Authors:  Xu, Wei;  Fan, Hongjun
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Fuel combustion  Long alkane  Kinetics  First-principle  
Reaction between i-C4H3 Radical and Acetylene (C2H2): Is Phenyl (C6H5) the Primary Product? 期刊论文
ENERGY & FUELS, 2018, 卷号: 32, 期号: 4, 页码: 5581-5587
Authors:  Wang, Endong;  Ding, Junxia;  Han, Keli
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Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane 期刊论文
FUEL, 2018, 卷号: 217, 页码: 185-192
Authors:  Liu, Yalan;  Ding, Junxia;  Han, Ke-Li
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Methylcyclohexane  Pyrolysis  Intermediate Reactions  Kinetic Behavior  
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 卷号: 38, 期号: 27, 页码: 2326-2334
Authors:  Chen, Jun;  Su, Neil Qiang;  Xu, Xin;  Zhang, Dong H.
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Xyg3  Doubly Hybrid  Density Functional Theory  Potential Energy Surface  Quantum Dynamics  Rate Coefficients  
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 卷号: 38, 期号: 27, 页码: 2326-2334
Authors:  Chen, Jun;  Su, Neil Qiang;  Xu, Xin;  Zhang, Dong H.
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Xyg3  Doubly Hybrid  Density Functional Theory  Potential Energy Surface  Quantum Dynamics  Rate Coefficients  
Self-Assembled Heterostructures: Selective Growth of Metallic Nanoparticles on V-2-VI3 Nanoplates 期刊论文
ADVANCED MATERIALS, 2017, 卷号: 29, 期号: 38
Authors:  Dun, Chaochao;  Hewitt, Corey A.;  Li, Qi;  Guo, Yang;  Jiang, Qike;  Xu, Junwei;  Marcus, Gabriel;  Schall, Drew C.;  Carroll, David L.
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2d Chalcogenide Nanoplates  Density Functional Theory  Flexible Thermoelectrics  Laterally Self-assembly  Metal-semiconductor Heterostructures